stfc / janus-core / 15138611439

92%

push

github

Add fairchem architectures (#421)

* Add fairchem

* add correct energy for test

* Fix conflicts

* Fix installation

* Update docs

* Standardise fairchem calculator setter

* Fix fairchem tests

* Test fairchem in CI

* Update fairchem

* Remove fairchem extras from pyproject.toml

* Manually add fairchem extras

* Update fairchem energy

* Update fairchem and fix conflict with orb

* Fix installation of fairchem extras

* Update docs for eSEN

* Update fairchem model parameter

* Allow fairchem parameters to be passed as kwargs

* Update fairchem tests

* Set HF_TOKEN for fairchem in CI

* Test fairchem on Windows

* Fix missing fairchem

* Change fairchem default cache

* Split up fairchem into esen/equiformer

* Update tests

* Fix fairchem cache

* Improve tolerance for extra energy tests

* Increase extra energy tolerance

* Update README

* Allow cached fairchem dependencies in CI

* Fix setting Hugging Face env

* Apply suggestions from code review

Co-authored-by: Jacob Wilkins <46597752+oerc0122@users.noreply.github.com>

* Fix setting Orb model

---------

Co-authored-by: Jacob Wilkins <46597752+oerc0122@users.noreply.github.com>

91 of 155 new or added lines in 1 file covered. (58.71%)

2882 of 3094 relevant lines covered (93.15%)

2.79 hits per line